Information card for entry 1517817

Structure parameters

• Formula: C18 H24 N2 O4
• Calculated formula: C18 H24 N2 O4
• SMILES: O=C1N(c2c(C(=O)[C@]1(NC(=O)OC(C)(C)C)C(C)C)cccc2)C
• Title of publication: Enantioselective Deprotonative Ring Contraction of N1-Methyl-N4-Boc-benzo[e][1,4]diazepine-2,5-diones.
• Authors of publication: Antolak, Stephanie A.; Yao, Zhong-Ke; Richoux, Gary M.; Slebodnick, Carla; Carlier, Paul R.
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 19
• Pages of publication: 5204 - 5207
• a: 10.5399 ± 0.00016 Å
• b: 16.39067 ± 0.00019 Å
• c: 10.65777 ± 0.00014 Å
• α: 90°
• β: 102.33 ± 0.0014°
• γ: 90°
• Cell volume: 1798.72 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0407
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.1107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No